####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1nvjpq
_database_code_depnum_ccdc_archive 'CCDC 1544844'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201703721 2017
_audit_update_record             
;
2017-08-08 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H29 Cl2 Mo N4 O3'
_chemical_formula_sum            'C40 H29 Cl2 Mo N4 O3'

_chemical_formula_weight         780.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1707(5)
_cell_length_b                   15.1621(7)
_cell_length_c                   16.4378(9)
_cell_angle_alpha                66.783(5)
_cell_angle_beta                 87.110(5)
_cell_angle_gamma                88.224(4)
_cell_volume                     1868.97(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9303
_cell_measurement_theta_min      2.4960
_cell_measurement_theta_max      30.1260

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            33674
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8161
_reflns_number_gt                6944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
 (compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
 (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
 (compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    
;
SIR-2011 v1.0 (M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini,
G. L. Cascarano, C. Giacovazzo, M. Mallamo, A. Mazzone, G. Polidori
and R. Spagna, J. Appl. Cryst. (2012), 45, 357-361.)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows (L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.)
;
_computing_publication_material  
;
 WinGX v1.80.05 (L. J. Farrugia, J. Appl. Cryst., 1999, 32, 837-838.)
;
_platon_squeeze_details          
;
 PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, 
 The Netherlands, A. L. Spek, 1998. 

 SQUEEZE - P. v.d. Sluis and A. L. Spek, Acta Crystallogr., 
 Sect A 1990, 46, 194-201.
;
_refine_special_details          
;No appropriate model could be established for cocrystallised solvent molecules;
 the data were processed using the SQUEEZE/PLATON program (Spek, A. L. (1998) 
 PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, 
 The Netherlands.)
 A disordered phenyl group was refined using a split atom model (0.66(2) SOF
 of main component). A methoxyphenyl group was refined using a split atom
 model (0.69(1) SOF of main component), applaying restraints with a SAME command.
 Furthermore a ISOR command was set to the C40 c40a atoms.
 All H atoms were refined using a riding model, with a common U restrained
 to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
 parameter of the parent atom. Methyl groups were treated as a rigid bodies and
 allowed to rotate about the E-CH3 bond.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+1.1172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8161
_refine_ls_number_parameters     558
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4236(3) 0.43592(18) 0.38263(16) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.3542(3) 0.51241(19) 0.40267(17) 0.0355(6) Uani 1 1 d . . . . .
H2 H 0.2467 0.5147 0.4267 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4691(3) 0.58156(18) 0.38137(16) 0.0309(5) Uani 1 1 d . . . . .
H3 H 0.4567 0.6405 0.3888 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6126(3) 0.55027(16) 0.34577(15) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.7552(3) 0.59732(16) 0.30569(15) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.8707(3) 0.55754(16) 0.26201(15) 0.0246(5) Uani 1 1 d . . . . .
C7 C 1.0097(3) 0.60476(17) 0.20913(16) 0.0286(5) Uani 1 1 d . . . . .
H7 H 1.0469 0.6665 0.2011 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0803(3) 0.54627(17) 0.17197(15) 0.0270(5) Uani 1 1 d . . . . .
H8 H 1.1747 0.5603 0.1331 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9884(2) 0.46097(16) 0.20144(14) 0.0218(4) Uani 1 1 d . . . . .
C10 C 1.0110(2) 0.38494(15) 0.17405(13) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.9024(2) 0.30912(15) 0.19603(14) 0.0222(4) Uani 1 1 d . . . . .
C12 C 0.9137(3) 0.23229(16) 0.16705(16) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.9986 0.2223 0.1298 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7814(3) 0.17563(17) 0.20213(16) 0.0320(5) Uani 1 1 d . . . . .
H13 H 0.7568 0.1193 0.1933 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6862(3) 0.21536(16) 0.25432(15) 0.0265(5) Uani 1 1 d . . . . .
C15 C 0.5393(3) 0.17726(18) 0.30195(17) 0.0335(6) Uani 1 1 d . . . . .
C16 C 0.4499(3) 0.22262(18) 0.34767(18) 0.0335(6) Uani 1 1 d . . . . .
C17 C 0.2834(3) 0.2120(2) 0.3804(2) 0.0478(8) Uani 1 1 d . . . . .
H17 H 0.2136 0.1607 0.3862 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2414(3) 0.2882(2) 0.4022(2) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.1373 0.2998 0.4248 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3806(3) 0.34646(19) 0.38508(17) 0.0326(6) Uani 1 1 d . . . . .
C20 C 0.7871(3) 0.69416(17) 0.30427(16) 0.0279(5) Uani 1 1 d . . . . .
C23 C 0.8562(3) 0.87378(17) 0.30403(17) 0.0359(6) Uani 1 1 d . . . . .
C21 C 0.7715(7) 0.7778(3) 0.2278(3) 0.0452(11) Uani 0.713(4) 1 d . . P A 1
H21 H 0.7396 0.7732 0.1748 0.054 Uiso 0.713(4) 1 calc R U P A 1
C22 C 0.8013(7) 0.8665(3) 0.2277(3) 0.0465(12) Uani 0.713(4) 1 d . . P A 1
H22 H 0.7848 0.9228 0.1760 0.056 Uiso 0.713(4) 1 calc R U P A 1
C24 C 0.8714(9) 0.7940(4) 0.3771(4) 0.0667(19) Uani 0.713(4) 1 d . . P A 1
H24 H 0.9089 0.7979 0.4293 0.080 Uiso 0.713(4) 1 calc R U P A 1
C25 C 0.8331(8) 0.7052(3) 0.3774(3) 0.0580(15) Uani 0.713(4) 1 d . . P A 1
H25 H 0.8395 0.6500 0.4312 0.070 Uiso 0.713(4) 1 calc R U P A 1
C21A C 0.6963(11) 0.7715(7) 0.2595(7) 0.025(2) Uani 0.287(4) 1 d . . P A 2
H21A H 0.6085 0.7657 0.2262 0.030 Uiso 0.287(4) 1 calc R U P A 2
C22A C 0.7289(14) 0.8606(8) 0.2609(7) 0.034(2) Uani 0.287(4) 1 d . . P A 2
H22A H 0.6594 0.9137 0.2307 0.041 Uiso 0.287(4) 1 calc R U P A 2
C24A C 0.9565(13) 0.7915(9) 0.3538(8) 0.032(3) Uani 0.287(4) 1 d . . P A 2
H24A H 1.0435 0.7979 0.3872 0.038 Uiso 0.287(4) 1 calc R U P A 2
C25A C 0.9241(11) 0.7042(7) 0.3520(6) 0.0230(19) Uani 0.287(4) 1 d . . P A 2
H25A H 0.9919 0.6502 0.3821 0.028 Uiso 0.287(4) 1 calc R U P A 2
C26 C 0.9541(5) 0.9754(2) 0.3703(2) 0.0650(10) Uani 1 1 d . . . . .
H26A H 0.8798 0.9493 0.4227 0.098 Uiso 1 1 calc R U . . .
H26B H 0.9714 1.0437 0.3558 0.098 Uiso 1 1 calc R U . . .
H26C H 1.0594 0.9409 0.3826 0.098 Uiso 1 1 calc R U . . .
C27 C 1.1542(2) 0.38750(15) 0.11263(14) 0.0219(4) Uani 1 1 d . . . . .
C28 C 1.1273(3) 0.39213(16) 0.02873(14) 0.0235(5) Uani 1 1 d . . . . .
H28 H 1.0182 0.3975 0.0098 0.028 Uiso 1 1 calc R U . . .
C29 C 1.2565(3) 0.38917(16) -0.02872(15) 0.0258(5) Uani 1 1 d . . . . .
H29 H 1.2359 0.3929 -0.0864 0.031 Uiso 1 1 calc R U . . .
C30 C 1.4158(3) 0.38073(17) -0.00067(15) 0.0268(5) Uani 1 1 d . . . . .
C31 C 1.4454(3) 0.37895(19) 0.08228(16) 0.0319(5) Uani 1 1 d . . . . .
H31 H 1.5548 0.3753 0.1006 0.038 Uiso 1 1 calc R U . . .
C32 C 1.3152(3) 0.38244(18) 0.13860(15) 0.0288(5) Uani 1 1 d . . . . .
H32 H 1.3361 0.3814 0.1953 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4866(6) 0.0808(4) 0.3064(4) 0.0287(11) Uani 0.713(4) 1 d D . P A 1
C35 C 0.4234(8) 0.0749(4) 0.2337(4) 0.0701(17) Uani 0.713(4) 1 d D . P A 1
H35 H 0.4110 0.1318 0.1819 0.084 Uiso 0.713(4) 1 calc R U P A 1
C36 C 0.3761(10) -0.0128(4) 0.2333(4) 0.087(3) Uani 0.713(4) 1 d D . P A 1
H36 H 0.3345 -0.0160 0.1816 0.105 Uiso 0.713(4) 1 calc R U P A 1
C37 C 0.3913(7) -0.0944(3) 0.3094(4) 0.0457(13) Uani 0.713(4) 1 d D . P A 1
C38 C 0.4549(5) -0.0903(3) 0.3828(3) 0.0364(9) Uani 0.713(4) 1 d D . P A 1
H38 H 0.4668 -0.1472 0.4346 0.044 Uiso 0.713(4) 1 calc R U P A 1
C39 C 0.5021(5) -0.0029(3) 0.3816(3) 0.0339(9) Uani 0.713(4) 1 d D . P A 1
H39 H 0.5457 -0.0002 0.4331 0.041 Uiso 0.713(4) 1 calc R U P A 1
O3 O 0.3495(4) -0.1853(2) 0.3176(2) 0.0613(10) Uani 0.713(4) 1 d D . P A 1
C40 C 0.2647(9) -0.1992(5) 0.2588(6) 0.095(3) Uani 0.713(4) 1 d D U P A 1
H40A H 0.1779 -0.2454 0.2888 0.143 Uiso 0.713(4) 1 calc R U P A 1
H40B H 0.3368 -0.2243 0.2233 0.143 Uiso 0.713(4) 1 calc R U P A 1
H40C H 0.2155 -0.1382 0.2200 0.143 Uiso 0.713(4) 1 calc R U P A 1
C34A C 0.4425(14) 0.1075(8) 0.2758(7) 0.026(3) Uani 0.287(4) 1 d D . P A 2
C35A C 0.363(2) 0.1223(8) 0.2009(9) 0.085(6) Uani 0.287(4) 1 d D . P A 2
H35A H 0.3546 0.1858 0.1572 0.101 Uiso 0.287(4) 1 calc R U P A 2
C36A C 0.2912(19) 0.0472(7) 0.1854(9) 0.089(6) Uani 0.287(4) 1 d D . P A 2
H36A H 0.2388 0.0582 0.1319 0.107 Uiso 0.287(4) 1 calc R U P A 2
C37A C 0.3011(12) -0.0418(7) 0.2511(7) 0.037(3) Uani 0.287(4) 1 d D . P A 2
C38A C 0.378(2) -0.0591(9) 0.3255(10) 0.070(5) Uani 0.287(4) 1 d D . P A 2
H38A H 0.3853 -0.1226 0.3693 0.084 Uiso 0.287(4) 1 calc R U P A 2
C39A C 0.448(2) 0.0177(8) 0.3385(8) 0.072(5) Uani 0.287(4) 1 d D . P A 2
H39A H 0.4998 0.0060 0.3923 0.087 Uiso 0.287(4) 1 calc R U P A 2
O3A O 0.2314(11) -0.1140(5) 0.2307(6) 0.068(3) Uani 0.287(4) 1 d D . P A 2
C40A C 0.330(2) -0.1851(13) 0.2251(18) 0.095(3) Uani 0.287(4) 1 d D U P A 2
H40D H 0.3994 -0.1597 0.1706 0.143 Uiso 0.287(4) 1 calc R U P A 2
H40E H 0.2629 -0.2370 0.2241 0.143 Uiso 0.287(4) 1 calc R U P A 2
H40F H 0.3995 -0.2098 0.2765 0.143 Uiso 0.287(4) 1 calc R U P A 2
N1 N 0.5806(2) 0.45950(13) 0.34861(12) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.8597(2) 0.46777(13) 0.25816(12) 0.0219(4) Uani 1 1 d . . . . .
N3 N 0.7605(2) 0.29801(13) 0.25065(12) 0.0218(4) Uani 1 1 d . . . . .
N4 N 0.5079(2) 0.30445(14) 0.35437(13) 0.0270(4) Uani 1 1 d . . . . .
O1 O 0.8848(3) 0.96426(12) 0.29813(13) 0.0489(5) Uani 1 1 d . . . . .
Cl1 Cl 0.86465(7) 0.38557(5) 0.45999(4) 0.03376(14) Uani 1 1 d . . . . .
Cl2 Cl 0.82817(7) 0.19393(4) 0.43661(4) 0.03316(14) Uani 1 1 d . . . . .
Mo1 Mo 0.73809(2) 0.35157(2) 0.34911(2) 0.02014(6) Uani 1 1 d . . . . .
O2 O 1.55057(19) 0.37293(14) -0.05083(11) 0.0371(4) Uani 1 1 d . . . . .
C33 C 1.5184(3) 0.3739(3) -0.1356(2) 0.0545(9) Uani 1 1 d . . . . .
H33A H 1.4420 0.3226 -0.1285 0.082 Uiso 1 1 calc R U . . .
H33B H 1.6212 0.3638 -0.1644 0.082 Uiso 1 1 calc R U . . .
H33C H 1.4700 0.4360 -0.1723 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.373(3) . ?
C1 C19 1.396(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.357(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 N1 1.391(3) . ?
C5 C6 1.417(3) . ?
C5 C20 1.490(3) . ?
C6 N2 1.393(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.361(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 N2 1.398(3) . ?
C10 C11 1.394(3) . ?
C10 C27 1.497(3) . ?
C11 N3 1.403(3) . ?
C11 C12 1.421(3) . ?
C12 C13 1.358(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.388(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.376(3) . ?
C15 C34 1.510(5) . ?
C15 C34A 1.540(12) . ?
C16 N4 1.388(3) . ?
C16 C17 1.428(3) . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 N4 1.379(3) . ?
C20 C21A 1.337(9) . ?
C20 C25 1.350(5) . ?
C20 C21 1.398(5) . ?
C20 C25A 1.444(10) . ?
C23 C24 1.335(6) . ?
C23 C22A 1.349(12) . ?
C23 O1 1.363(3) . ?
C23 C22 1.398(5) . ?
C23 C24A 1.449(12) . ?
C21 C22 1.374(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.390(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C21A C22A 1.394(15) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C24A C25A 1.369(16) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26 O1 1.410(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.381(3) . ?
C27 C32 1.395(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 O2 1.373(2) . ?
C30 C31 1.387(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.361(7) . ?
C34 C39 1.387(6) . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(7) . ?
C37 O3 1.382(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O3 C40 1.302(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34A C39A 1.347(12) . ?
C34A C35A 1.359(13) . ?
C35A C36A 1.410(11) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.360(13) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.331(15) . ?
C37A O3A 1.409(10) . ?
C38A C39A 1.407(13) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
O3A C40A 1.355(16) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
N1 Mo1 2.0480(18) . ?
N2 Mo1 2.0514(18) . ?
N3 Mo1 2.0760(18) . ?
N4 Mo1 2.0183(18) . ?
Cl1 Mo1 2.3708(6) . ?
Cl2 Mo1 2.3687(6) . ?
O2 C33 1.426(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C19 111.38(19) . . ?
N1 C1 C2 108.8(2) . . ?
C19 C1 C2 139.8(2) . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 N1 121.06(19) . . ?
C5 C4 C3 131.3(2) . . ?
N1 C4 C3 107.28(19) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 C20 120.0(2) . . ?
C6 C5 C20 118.5(2) . . ?
N2 C6 C5 125.4(2) . . ?
N2 C6 C7 108.35(19) . . ?
C5 C6 C7 126.1(2) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 107.98(19) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 N2 124.40(19) . . ?
C10 C9 C8 126.8(2) . . ?
N2 C9 C8 108.60(19) . . ?
C11 C10 C9 123.91(19) . . ?
C11 C10 C27 117.40(19) . . ?
C9 C10 C27 118.56(19) . . ?
C10 C11 N3 124.27(19) . . ?
C10 C11 C12 126.8(2) . . ?
N3 C11 C12 108.91(18) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 108.0(2) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 125.3(2) . . ?
N3 C14 C13 109.27(19) . . ?
C15 C14 C13 125.4(2) . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 C34 120.2(3) . . ?
C14 C15 C34 117.8(3) . . ?
C16 C15 C34A 115.4(5) . . ?
C14 C15 C34A 118.8(5) . . ?
C15 C16 N4 121.0(2) . . ?
C15 C16 C17 131.0(2) . . ?
N4 C16 C17 107.0(2) . . ?
C18 C17 C16 108.3(2) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
C17 C18 C19 107.6(2) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C1 111.70(19) . . ?
N4 C19 C18 108.6(2) . . ?
C1 C19 C18 139.4(2) . . ?
C25 C20 C21 116.7(3) . . ?
C21A C20 C25A 119.3(6) . . ?
C21A C20 C5 122.7(5) . . ?
C25 C20 C5 121.2(3) . . ?
C21 C20 C5 122.1(3) . . ?
C25A C20 C5 118.0(4) . . ?
C24 C23 O1 124.9(3) . . ?
C22A C23 O1 118.3(5) . . ?
C24 C23 C22 118.9(3) . . ?
O1 C23 C22 116.2(3) . . ?
C22A C23 C24A 118.6(7) . . ?
O1 C23 C24A 123.1(6) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 122.6(4) . . ?
C20 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C20 C21A C22A 120.9(8) . . ?
C20 C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C23 C22A C21A 122.0(8) . . ?
C23 C22A H22A 119.0 . . ?
C21A C22A H22A 119.0 . . ?
C25A C24A C23 119.0(10) . . ?
C25A C24A H24A 120.5 . . ?
C23 C24A H24A 120.5 . . ?
C24A C25A C20 120.1(8) . . ?
C24A C25A H25A 119.9 . . ?
C20 C25A H25A 119.9 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.59(19) . . ?
C28 C27 C10 119.60(19) . . ?
C32 C27 C10 121.78(19) . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O2 C30 C31 116.4(2) . . ?
O2 C30 C29 123.5(2) . . ?
C31 C30 C29 120.1(2) . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C35 C34 C39 118.3(4) . . ?
C35 C34 C15 119.2(5) . . ?
C39 C34 C15 122.5(4) . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 118.6(5) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 O3 114.9(4) . . ?
C36 C37 O3 124.3(5) . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C40 O3 C37 122.0(5) . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39A C34A C35A 118.0(10) . . ?
C39A C34A C15 111.3(9) . . ?
C35A C34A C15 130.6(9) . . ?
C34A C35A C36A 122.6(11) . . ?
C34A C35A H35A 118.7 . . ?
C36A C35A H35A 118.7 . . ?
C37A C36A C35A 116.5(10) . . ?
C37A C36A H36A 121.8 . . ?
C35A C36A H36A 121.8 . . ?
C38A C37A C36A 122.6(10) . . ?
C38A C37A O3A 123.6(9) . . ?
C36A C37A O3A 113.7(9) . . ?
C37A C38A C39A 119.2(11) . . ?
C37A C38A H38A 120.4 . . ?
C39A C38A H38A 120.4 . . ?
C34A C39A C38A 121.0(11) . . ?
C34A C39A H39A 119.5 . . ?
C38A C39A H39A 119.5 . . ?
C40A O3A C37A 118.6(11) . . ?
O3A C40A H40D 109.5 . . ?
O3A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
O3A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C1 N1 C4 108.02(18) . . ?
C1 N1 Mo1 118.38(15) . . ?
C4 N1 Mo1 130.31(14) . . ?
C6 N2 C9 106.83(17) . . ?
C6 N2 Mo1 125.96(14) . . ?
C9 N2 Mo1 123.86(14) . . ?
C14 N3 C11 106.07(17) . . ?
C14 N3 Mo1 124.87(14) . . ?
C11 N3 Mo1 122.80(14) . . ?
C19 N4 C16 108.37(18) . . ?
C19 N4 Mo1 119.20(15) . . ?
C16 N4 Mo1 131.29(15) . . ?
C23 O1 C26 118.6(2) . . ?
N4 Mo1 N1 72.59(7) . . ?
N4 Mo1 N2 131.69(8) . . ?
N1 Mo1 N2 80.08(7) . . ?
N4 Mo1 N3 80.07(7) . . ?
N1 Mo1 N3 125.12(7) . . ?
N2 Mo1 N3 84.41(7) . . ?
N4 Mo1 Cl2 90.59(6) . . ?
N1 Mo1 Cl2 143.43(6) . . ?
N2 Mo1 Cl2 131.81(5) . . ?
N3 Mo1 Cl2 81.42(5) . . ?
N4 Mo1 Cl1 126.90(6) . . ?
N1 Mo1 Cl1 83.08(5) . . ?
N2 Mo1 Cl1 86.95(5) . . ?
N3 Mo1 Cl1 148.19(5) . . ?
Cl2 Mo1 Cl1 81.78(2) . . ?
C30 O2 C33 115.85(18) . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(3) . . . . ?
C19 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 171.9(2) . . . . ?
C2 C3 C4 N1 -1.4(3) . . . . ?
N1 C4 C5 C6 3.3(3) . . . . ?
C3 C4 C5 C6 -169.3(2) . . . . ?
N1 C4 C5 C20 -179.5(2) . . . . ?
C3 C4 C5 C20 8.0(4) . . . . ?
C4 C5 C6 N2 -3.4(4) . . . . ?
C20 C5 C6 N2 179.2(2) . . . . ?
C4 C5 C6 C7 171.2(2) . . . . ?
C20 C5 C6 C7 -6.1(3) . . . . ?
N2 C6 C7 C8 1.3(3) . . . . ?
C5 C6 C7 C8 -174.1(2) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 174.8(2) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
N2 C9 C10 C11 3.8(3) . . . . ?
C8 C9 C10 C11 -170.6(2) . . . . ?
N2 C9 C10 C27 179.67(19) . . . . ?
C8 C9 C10 C27 5.3(3) . . . . ?
C9 C10 C11 N3 -2.3(3) . . . . ?
C27 C10 C11 N3 -178.20(19) . . . . ?
C9 C10 C11 C12 176.7(2) . . . . ?
C27 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -178.6(2) . . . . ?
N3 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 N3 0.5(3) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
N3 C14 C15 C16 2.9(4) . . . . ?
C13 C14 C15 C16 -176.8(3) . . . . ?
N3 C14 C15 C34 -173.4(3) . . . . ?
C13 C14 C15 C34 6.9(4) . . . . ?
N3 C14 C15 C34A 159.6(5) . . . . ?
C13 C14 C15 C34A -20.1(6) . . . . ?
C14 C15 C16 N4 -5.1(4) . . . . ?
C34 C15 C16 N4 171.1(3) . . . . ?
C34A C15 C16 N4 -162.5(5) . . . . ?
C14 C15 C16 C17 161.9(3) . . . . ?
C34 C15 C16 C17 -21.8(5) . . . . ?
C34A C15 C16 C17 4.5(6) . . . . ?
C15 C16 C17 C18 -165.7(3) . . . . ?
N4 C16 C17 C18 2.7(3) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
N1 C1 C19 N4 1.2(3) . . . . ?
C2 C1 C19 N4 179.3(3) . . . . ?
N1 C1 C19 C18 -171.5(3) . . . . ?
C2 C1 C19 C18 6.7(6) . . . . ?
C17 C18 C19 N4 -1.0(3) . . . . ?
C17 C18 C19 C1 171.8(3) . . . . ?
C4 C5 C20 C21A -66.1(6) . . . . ?
C6 C5 C20 C21A 111.2(6) . . . . ?
C4 C5 C20 C25 75.3(4) . . . . ?
C6 C5 C20 C25 -107.3(4) . . . . ?
C4 C5 C20 C21 -104.8(4) . . . . ?
C6 C5 C20 C21 72.5(4) . . . . ?
C4 C5 C20 C25A 115.2(5) . . . . ?
C6 C5 C20 C25A -67.4(5) . . . . ?
C25 C20 C21 C22 -0.2(7) . . . . ?
C5 C20 C21 C22 180.0(4) . . . . ?
C20 C21 C22 C23 3.2(8) . . . . ?
C24 C23 C22 C21 -3.0(8) . . . . ?
O1 C23 C22 C21 179.2(4) . . . . ?
O1 C23 C24 C25 177.4(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C21 C20 C25 C24 -3.1(8) . . . . ?
C5 C20 C25 C24 176.8(5) . . . . ?
C23 C24 C25 C20 3.3(10) . . . . ?
C25A C20 C21A C22A -2.3(12) . . . . ?
C5 C20 C21A C22A 179.1(7) . . . . ?
O1 C23 C22A C21A 176.4(7) . . . . ?
C24A C23 C22A C21A -3.1(13) . . . . ?
C20 C21A C22A C23 2.8(14) . . . . ?
C22A C23 C24A C25A 3.2(12) . . . . ?
O1 C23 C24A C25A -176.4(6) . . . . ?
C23 C24A C25A C20 -2.8(13) . . . . ?
C21A C20 C25A C24A 2.4(11) . . . . ?
C5 C20 C25A C24A -178.9(7) . . . . ?
C11 C10 C27 C28 59.6(3) . . . . ?
C9 C10 C27 C28 -116.5(2) . . . . ?
C11 C10 C27 C32 -118.4(2) . . . . ?
C9 C10 C27 C32 65.4(3) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
C10 C27 C28 C29 -176.3(2) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 O2 177.0(2) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
O2 C30 C31 C32 -177.3(2) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C28 C27 C32 C31 -2.1(4) . . . . ?
C10 C27 C32 C31 176.0(2) . . . . ?
C16 C15 C34 C35 108.9(5) . . . . ?
C14 C15 C34 C35 -74.7(5) . . . . ?
C16 C15 C34 C39 -72.0(5) . . . . ?
C14 C15 C34 C39 104.4(5) . . . . ?
C39 C34 C35 C36 -0.7(9) . . . . ?
C15 C34 C35 C36 178.5(6) . . . . ?
C34 C35 C36 C37 1.4(11) . . . . ?
C35 C36 C37 C38 -1.6(11) . . . . ?
C35 C36 C37 O3 -179.8(6) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
O3 C37 C38 C39 179.5(4) . . . . ?
C37 C38 C39 C34 -0.4(6) . . . . ?
C35 C34 C39 C38 0.2(7) . . . . ?
C15 C34 C39 C38 -178.9(3) . . . . ?
C38 C37 O3 C40 169.2(6) . . . . ?
C36 C37 O3 C40 -12.5(10) . . . . ?
C16 C15 C34A C39A -91.3(11) . . . . ?
C14 C15 C34A C39A 110.6(10) . . . . ?
C16 C15 C34A C35A 91.7(14) . . . . ?
C14 C15 C34A C35A -66.5(15) . . . . ?
C39A C34A C35A C36A -2(2) . . . . ?
C15 C34A C35A C36A 174.6(13) . . . . ?
C34A C35A C36A C37A 2(3) . . . . ?
C35A C36A C37A C38A -2(2) . . . . ?
C35A C36A C37A O3A -178.4(14) . . . . ?
C36A C37A C38A C39A 2(3) . . . . ?
O3A C37A C38A C39A 178.0(14) . . . . ?
C35A C34A C39A C38A 2(2) . . . . ?
C15 C34A C39A C38A -175.3(14) . . . . ?
C37A C38A C39A C34A -2(3) . . . . ?
C38A C37A O3A C40A -60(2) . . . . ?
C36A C37A O3A C40A 116.6(17) . . . . ?
C19 C1 N1 C4 178.2(2) . . . . ?
C2 C1 N1 C4 -0.5(3) . . . . ?
C19 C1 N1 Mo1 -20.2(3) . . . . ?
C2 C1 N1 Mo1 161.11(16) . . . . ?
C5 C4 N1 C1 -173.0(2) . . . . ?
C3 C4 N1 C1 1.2(3) . . . . ?
C5 C4 N1 Mo1 28.3(3) . . . . ?
C3 C4 N1 Mo1 -157.50(16) . . . . ?
C5 C6 N2 C9 173.9(2) . . . . ?
C7 C6 N2 C9 -1.5(2) . . . . ?
C5 C6 N2 Mo1 -26.3(3) . . . . ?
C7 C6 N2 Mo1 158.28(15) . . . . ?
C10 C9 N2 C6 -174.1(2) . . . . ?
C8 C9 N2 C6 1.2(2) . . . . ?
C10 C9 N2 Mo1 25.6(3) . . . . ?
C8 C9 N2 Mo1 -159.17(15) . . . . ?
C15 C14 N3 C11 -179.9(2) . . . . ?
C13 C14 N3 C11 -0.1(2) . . . . ?
C15 C14 N3 Mo1 27.5(3) . . . . ?
C13 C14 N3 Mo1 -152.73(16) . . . . ?
C10 C11 N3 C14 178.9(2) . . . . ?
C12 C11 N3 C14 -0.3(2) . . . . ?
C10 C11 N3 Mo1 -27.8(3) . . . . ?
C12 C11 N3 Mo1 153.05(15) . . . . ?
C1 C19 N4 C16 -172.2(2) . . . . ?
C18 C19 N4 C16 2.8(3) . . . . ?
C1 C19 N4 Mo1 18.6(3) . . . . ?
C18 C19 N4 Mo1 -166.38(19) . . . . ?
C15 C16 N4 C19 166.4(2) . . . . ?
C17 C16 N4 C19 -3.4(3) . . . . ?
C15 C16 N4 Mo1 -26.2(4) . . . . ?
C17 C16 N4 Mo1 164.02(19) . . . . ?
C24 C23 O1 C26 7.9(6) . . . . ?
C22A C23 O1 C26 149.1(6) . . . . ?
C22 C23 O1 C26 -174.4(4) . . . . ?
C24A C23 O1 C26 -31.3(6) . . . . ?
C31 C30 O2 C33 179.4(2) . . . . ?
C29 C30 O2 C33 0.0(4) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063



_chemical_properties_physical    Moisture-sensitive
